#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017990.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017990_Fobs loop_ _publ_author_name 'Cort\'es, Edwar' 'Abon\'ia, Rodrigo' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Methyl 2-(4-bromophenyl)-1-(5-tert-butyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate: a hydrogen-bonded chain of edge-fused centrosymmetric rings ; _journal_coeditor_code SK3398 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o64 _journal_page_last o66 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.222 _cell_angle_gamma 90.000 _cell_length_a 8.1296 _cell_length_b 22.1869 _cell_length_c 11.1520 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sk3398Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EC17a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 10692.21 10520.34 101.59 o 3 0 0 2570.94 2357.91 60.26 o 4 0 0 3405.03 3681.88 137.26 o 5 0 0 1595.29 1793.79 40.33 o 6 0 0 6480.22 6559.24 120.68 o 7 0 0 1402.31 1346.66 60.44 o 8 0 0 16.60 -42.11 42.55 o 9 0 0 436.96 497.24 59.46 o 10 0 0 100.73 257.34 89.88 o 2 1 0 25337.75 25908.13 159.14 o 3 1 0 558.83 520.54 13.98 o 4 1 0 281.97 294.77 14.81 o 5 1 0 1696.82 1715.65 38.60 o 6 1 0 30.30 27.73 15.04 o 7 1 0 8.98 4.87 16.41 o 8 1 0 317.66 281.60 31.00 o 9 1 0 10.94 10.71 50.84 o 10 1 0 6.99 -23.00 44.69 o 2 2 0 65184.71 63990.82 374.42 o 3 2 0 3402.22 3607.57 38.43 o 4 2 0 1175.29 1306.53 35.60 o 5 2 0 62.65 106.07 12.86 o 6 2 0 247.60 244.52 17.26 o 7 2 0 398.41 456.32 22.86 o 8 2 0 199.57 151.96 31.21 o 9 2 0 64.15 52.65 34.11 o 10 2 0 79.92 84.70 63.89 o 1 3 0 11544.09 10845.13 90.83 o 2 3 0 39343.75 39737.84 238.93 o 3 3 0 2318.22 2389.54 28.92 o 4 3 0 15981.59 16514.06 118.16 o 5 3 0 936.00 951.50 21.94 o 6 3 0 167.61 215.25 17.41 o 7 3 0 626.58 627.31 24.50 o 8 3 0 590.17 517.04 46.12 o 9 3 0 525.18 467.62 44.32 o 10 3 0 528.52 564.30 51.92 o 0 4 0 523.70 471.76 13.23 o 1 4 0 2695.14 2626.16 27.66 o 2 4 0 1515.08 1440.16 20.57 o 3 4 0 558.32 518.30 14.45 o 4 4 0 15181.29 16404.45 113.45 o 5 4 0 2607.13 2632.62 33.67 o 6 4 0 1373.77 1426.84 29.29 o 7 4 0 156.81 113.15 25.41 o 8 4 0 14.69 82.17 26.16 o 9 4 0 282.55 277.43 39.75 o 10 4 0 6.38 -2.19 43.67 o 1 5 0 1867.92 1896.93 23.48 o 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17.20 o 5 8 0 777.08 840.22 22.66 o 6 8 0 299.23 257.54 18.46 o 7 8 0 97.12 98.79 20.83 o 8 8 0 94.69 17.90 30.87 o 9 8 0 54.43 55.90 40.38 o 1 9 0 6023.04 5783.30 59.32 o 2 9 0 2713.47 2532.85 35.42 o 3 9 0 745.97 739.51 20.10 o 4 9 0 3224.87 3317.22 39.43 o 5 9 0 2121.83 2104.40 33.80 o 6 9 0 71.84 28.85 26.10 o 7 9 0 295.66 352.91 25.28 o 8 9 0 636.74 648.98 48.02 o 9 9 0 186.54 236.20 46.11 o 0 10 0 4817.13 4692.18 71.64 o 1 10 0 571.68 500.02 15.70 o 2 10 0 413.11 391.61 17.37 o 3 10 0 149.97 102.51 12.98 o 4 10 0 299.27 244.93 14.59 o 5 10 0 421.32 420.11 22.53 o 6 10 0 1819.88 1818.01 50.33 o 7 10 0 78.78 72.63 22.51 o 8 10 0 85.04 65.69 37.81 o 9 10 0 114.24 186.83 53.73 o 1 11 0 1818.20 2033.59 34.10 o 2 11 0 412.90 426.09 19.39 o 3 11 0 20.12 -4.39 13.19 o 4 11 0 143.40 157.96 16.21 o 5 11 0 2.31 20.95 17.90 o 6 11 0 131.85 120.97 18.86 o 7 11 0 5.36 12.85 21.29 o 8 11 0 268.47 254.84 40.88 o 9 11 0 164.39 142.55 46.65 o 0 12 0 12501.85 13377.54 184.00 o 1 12 0 517.06 399.52 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323.60 54.67 o 0 16 0 2905.62 2885.54 65.90 o 1 16 0 10.33 35.34 13.98 o 2 16 0 21.81 9.86 19.01 o 3 16 0 1131.52 1151.43 37.53 o 4 16 0 2155.34 2039.02 63.32 o 5 16 0 573.17 596.24 38.73 o 6 16 0 911.52 886.01 44.16 o 7 16 0 37.31 118.49 54.65 o 8 16 0 127.21 173.82 68.74 o 1 17 0 441.21 409.95 21.54 o 2 17 0 592.17 639.61 36.31 o 3 17 0 1540.51 1535.81 41.89 o 4 17 0 351.94 329.07 26.44 o 5 17 0 24.02 5.34 31.50 o 6 17 0 263.40 193.90 60.78 o 7 17 0 15.65 -45.68 45.68 o 8 17 0 12.40 103.63 57.79 o 0 18 0 159.48 166.58 27.39 o 1 18 0 1551.13 1553.41 36.89 o 2 18 0 2.75 33.11 21.66 o 3 18 0 506.47 542.52 31.09 o 4 18 0 817.31 728.53 34.54 o 5 18 0 153.18 97.03 37.99 o 6 18 0 310.32 265.94 44.08 o 7 18 0 304.01 168.43 79.95 o 8 18 0 4.14 5.96 55.17 o 1 19 0 2875.89 2840.92 51.98 o 2 19 0 1154.09 1150.89 39.09 o 3 19 0 334.10 278.39 31.30 o 4 19 0 882.36 941.18 44.35 o 5 19 0 856.15 824.76 57.27 o 6 19 0 46.75 45.64 96.06 o 7 19 0 260.85 122.79 75.73 o 0 20 0 1532.15 1435.86 54.52 o 1 20 0 1.32 3.92 17.88 o 2 20 0 1666.81 1681.20 46.79 o 3 20 0 32.58 1.39 32.42 o 4 20 0 0.41 33.34 33.78 o 5 20 0 286.97 373.11 55.68 o 6 20 0 109.64 189.98 48.46 o 7 20 0 1.35 52.37 54.78 o 1 21 0 1230.60 1176.83 42.57 o 2 21 0 21.59 42.55 28.38 o 3 21 0 863.79 739.59 43.40 o 4 21 0 7.91 36.66 35.16 o 5 21 0 910.74 982.19 66.92 o 6 21 0 0.80 -1.74 51.73 o 7 21 0 11.45 -39.11 57.80 o 0 22 0 3769.97 3711.89 88.30 o 1 22 0 460.95 488.06 36.58 o 2 22 0 798.81 836.62 45.67 o 3 22 0 1099.86 1088.58 50.31 o 4 22 0 12.63 70.27 39.60 o 5 22 0 121.16 118.66 50.80 o 6 22 0 674.47 695.64 69.48 o 1 23 0 775.62 764.14 44.14 o 2 23 0 192.76 236.77 37.55 o 3 23 0 3.86 -49.46 49.77 o 4 23 0 1000.72 1126.62 71.35 o 5 23 0 7.09 35.93 58.16 o 6 23 0 36.26 35.68 61.40 o 0 24 0 213.72 214.98 66.61 o 1 24 0 156.81 108.88 44.22 o 2 24 0 43.93 53.96 35.95 o 3 24 0 379.04 396.05 55.42 o 4 24 0 219.22 284.93 75.83 o 5 24 0 1.69 4.93 56.46 o 1 25 0 868.28 879.76 66.31 o 2 25 0 430.36 401.65 57.50 o 3 25 0 2.99 44.45 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58.30 18.76 o -6 7 1 316.31 343.22 18.80 o -5 7 1 2.46 -2.53 16.69 o -4 7 1 1986.85 1940.24 35.10 o -3 7 1 2820.20 2736.20 37.08 o -2 7 1 537.14 532.05 13.46 o -1 7 1 384.95 338.63 11.36 o 0 7 1 4911.40 4695.42 59.50 o 1 7 1 1393.01 1440.92 23.96 o 2 7 1 7563.01 7749.72 65.85 o 3 7 1 4469.67 4362.11 43.39 o 4 7 1 2418.16 2718.39 34.30 o 5 7 1 84.57 48.05 13.83 o 6 7 1 1199.55 1108.47 29.16 o 7 7 1 387.51 318.93 26.14 o 8 7 1 971.50 909.10 46.89 o 9 7 1 310.01 238.85 56.97 o -10 8 1 238.92 27.00 47.64 o -9 8 1 142.28 85.13 38.35 o -8 8 1 1996.90 1981.29 44.42 o -7 8 1 9.85 -4.71 19.19 o -6 8 1 999.07 1037.91 27.06 o -5 8 1 3871.08 3995.76 49.24 o -4 8 1 219.60 219.36 14.01 o -3 8 1 3006.79 3052.66 32.80 o -2 8 1 18595.00 18495.42 129.36 o -1 8 1 1270.65 1175.55 19.71 o 0 8 1 256.30 222.55 12.09 o 1 8 1 13917.27 13927.00 105.13 o 2 8 1 1064.98 812.29 20.31 o 3 8 1 1807.65 1719.10 25.68 o 4 8 1 4152.46 4042.12 45.15 o 5 8 1 4031.47 4174.30 49.33 o 6 8 1 1770.29 1749.42 38.47 o 7 8 1 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